2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C22H21ClFNO4S — CID 10225820

IUPAC2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(c1ccc(Cl)cc1)c1c2n(c3cc(F)cc(S(C)(=O)=O)c13)CCC2CC(=O)O
InChIInChI=1S/C22H21ClFNO4S/c1-12(13-3-5-15(23)6-4-13)20-21-17(10-16(24)11-18(21)30(2,28)29)25-8-7-14(22(20)25)9-19(26)27/h3-6,10-12,14H,7-9H2,1-2H3,(H,26,27)
InChIKeyUVIUTKCWXFOQKN-UHFFFAOYSA-N
MW449.93 g/mol
LogP4.95
Rot. Bonds5

About 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10225820) has the molecular formula C22H21ClFNO4S and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10225820
Molecular FormulaC22H21ClFNO4S
Molecular Weight449.93 g/mol
Exact Mass449.09
IUPAC Name2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(c1ccc(Cl)cc1)c1c2n(c3cc(F)cc(S(C)(=O)=O)c13)CCC2CC(=O)O
InChIInChI=1S/C22H21ClFNO4S/c1-12(13-3-5-15(23)6-4-13)20-21-17(10-16(24)11-18(21)30(2,28)29)25-8-7-14(22(20)25)9-19(26)27/h3-6,10-12,14H,7-9H2,1-2H3,(H,26,27)
InChIKeyUVIUTKCWXFOQKN-UHFFFAOYSA-N
XLogP4.95
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Laropiprant
CID 9867642
Diastereomer 2
CID 10216733
L-888607
CID 44403763
2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10181442
(+/-)-2-(9-(4-chlorobenzyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 10216985
2-((R)-9-((S)-1-(4-chlorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11259797
2-((R)-9-((R)-1-(4-chlorophenyl)-2,2-difluoroethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11294992
2-((R)-9-((R)-1-(4-chlorophenyl)-2-fluoroethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11386109
2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 11476788
2-((R)-9-((S)-1-(4-chloro-3-fluorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 21019821
2-((R)-9-((S)-1-(4-chloro-2-fluorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52948543
2-((R)-9-((S)-1-(3-chlorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52948585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10225820) is 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CC(c1ccc(Cl)cc1)c1c2n(c3cc(F)cc(S(C)(=O)=O)c13)CCC2CC(=O)O.
What is the InChIKey of 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is UVIUTKCWXFOQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO4S/c1-12(13-3-5-15(23)6-4-13)20-21-17(10-16(24)11-18(21)30(2,28)29)25-8-7-14(22(20)25)9-19(26)27/h3-6,10-12,14H,7-9H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 449.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10225820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).